[4-(diethylamino)-4-oxobutyl] carbamimidothioate

C9H19N3OS — CID 65211860

IUPAC[4-(diethylamino)-4-oxobutyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCCC(=O)N(CC)CC
InChIInChI=1S/C9H19N3OS/c1-3-12(4-2)8(13)6-5-7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11)
InChIKeyMFDVBECJBXLBKM-UHFFFAOYSA-N
MW217.34 g/mol
LogP1.26
Rot. Bonds6

About [4-(diethylamino)-4-oxobutyl] carbamimidothioate

[4-(diethylamino)-4-oxobutyl] carbamimidothioate (PubChem CID 65211860) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is [4-(diethylamino)-4-oxobutyl] carbamimidothioate.

Molecular Properties

Compound Name[4-(diethylamino)-4-oxobutyl] carbamimidothioate
PubChem CID65211860
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name[4-(diethylamino)-4-oxobutyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCCC(=O)N(CC)CC
InChIInChI=1S/C9H19N3OS/c1-3-12(4-2)8(13)6-5-7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11)
InChIKeyMFDVBECJBXLBKM-UHFFFAOYSA-N
XLogP1.26
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
Carbamimidothioic acid, 2-methyl-2-(2-oxo-1-pyrrolidinyl)propyl ester, monohydrochloride
CID 3088186
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
[Amino-[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl]sulfanylmethylidene]azanium
CID 23547663
[3-[2-[2-(Methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate
CID 23547664
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
3-Butyl-2-imino-1,3-thiazinan-4-one
CID 12350087
2-Amino-3-butyl-5,6-dihydro-1,3-thiazin-3-ium-4-one
CID 23269097
(1-Oxo-1-piperidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641915
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-4-oxobutyl] carbamimidothioate?
The IUPAC name of [4-(diethylamino)-4-oxobutyl] carbamimidothioate (CID 65211860) is [4-(diethylamino)-4-oxobutyl] carbamimidothioate.
What is the SMILES notation for [4-(diethylamino)-4-oxobutyl] carbamimidothioate?
The canonical SMILES for [4-(diethylamino)-4-oxobutyl] carbamimidothioate is [H]/N=C(\N)SCCCC(=O)N(CC)CC.
What is the InChIKey of [4-(diethylamino)-4-oxobutyl] carbamimidothioate?
The InChIKey is MFDVBECJBXLBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-12(4-2)8(13)6-5-7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11).
What are the key properties of [4-(diethylamino)-4-oxobutyl] carbamimidothioate?
[4-(diethylamino)-4-oxobutyl] carbamimidothioate has a molecular weight of 217.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-4-oxobutyl] carbamimidothioate is sourced from PubChem (CID 65211860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).